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Nb2IrRu3

Alexandria ALEX

Alex-ID: agm005661909 · Space group: C2/m (#12)

Basic Information

Formula
Nb2IrRu3
Alex-ID
agm005661909
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.20
ų
Cell a
4.3149
Å
Cell b
9.2315
Å
Cell c
6.7142
Å
α angle
128.68
°
β angle
90.00
°
γ angle
103.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2IrRu3
Nb
4.00 · 33.3%
Ir
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4589
eV/atom
Formation energy
0.1419
eV/atom
Corrected total energy
-111.9533
eV
Raw total energy
-111.9533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0816
eV
DOS at Fermi level
8.6484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1430_spg12

Decomposition

NbIr2Ru Nb3Ru5

Computed at

2023-08-23 00:38:59.164454

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005661909).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005661909
data_agm005661909
_cell_length_a     4.31491
_cell_length_b     9.23153
_cell_length_c     6.71417
_cell_angle_alpha  128.68148
_cell_angle_beta   89.99745
_cell_angle_gamma  103.51701
_cell_volume       199.20185
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.53951 0.07899 0.87973 1.00000
  Nb2 Nb 0.46049 0.92101 0.12027 1.00000
  Nb3 Nb 0.77822 0.55640 0.26785 1.00000
  Nb4 Nb 0.22178 0.44360 0.73215 1.00000
  Ir1 Ir 0.83433 0.66869 0.92962 1.00000
  Ir2 Ir 0.16567 0.33131 0.07038 1.00000
  Ru1 Ru 0.34403 0.68805 0.61802 1.00000
  Ru2 Ru 0.96817 0.93631 0.61534 1.00000
  Ru3 Ru 0.63580 0.27165 0.73484 1.00000
  Ru4 Ru 0.36420 0.72835 0.26516 1.00000
  Ru5 Ru 0.03183 0.06369 0.38466 1.00000
  Ru6 Ru 0.65597 0.31195 0.38198 1.00000
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